{"id":5836,"npaid":"NPA005836","original_name":"Dandamycin","mol_formula":"C13H13NO4","mol_weight":"247.2500","exact_mass":"247.0845","inchikey":"PJLBDIIUBQPQGJ-OQPBUACISA-N","smiles":"C1=CC2=C(C=C1CO)NC3=CC(=O)[C@H]([C@@H]3O2)CO","cluster_id":2816,"node_id":2173,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C13H13NO4/c15-5-7-1-2-12-9(3-7)14-10-4-11(17)8(6-16)13(10)18-12/h1-4,8,13-16H,5-6H2/t8-,13+/m1/s1","m_plus_h":"248.0918","m_plus_na":"270.0737","origin_reference":{"doi":"10.1038/ja.2015.10","pmid":25690358,"authors":"Barnes, Emma C; Bezerra-Gomes, Patricia; Nett, Markus; Hertweck, Christian","title":"Dandamycin and chandrananimycin E, benzoxazines from Streptomyces griseus","journal":"Journal of Antibiotics","year":2015,"volume":"68","issue":"7","pages":"463-468"},"origin_organism":{"id":2980,"type":"Bacterium","genus":"Streptomyces","species":"griseus (HKI 0545)","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/ja.2015.10","structure_smiles":"C1=CC2=C(C=C1CO)NC3=CC(=O)[C@H]([C@@H]3O2)CO","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013830"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001396","name":"Benzoxazines","chemont_id":"CHEMONTID:0001396","description":"Organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom)."},"smiles":"OC[C@H]1[C@@H]2Oc3ccc(CO)cc3NC2=CC1=O","kingdom":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000000","name":"Organic compounds","chemont_id":"CHEMONTID:0000000","description":"Compounds that contain at least one carbon atom, excluding isocyanide/cyanide and their non-hydrocarbyl derivatives, thiophosgene, carbon diselenide, carbon monosulfide, carbon disulfide, carbon subsulfide, carbon monoxide, carbon dioxide, Carbon suboxide, and dicarbon monoxide."},"inchikey":"InChIKey=PJLBDIIUBQPQGJ-OQPBUACISA-N","subclass":null,"ancestors":["Alcohols and polyols","Alkyl aryl ethers","Amines","Aromatic alcohols","Azacyclic compounds","Benzenoids","Benzomorpholines","Benzoxazines","Carbonyl compounds","Chemical entities","Cyclic ketones","Enamines","Ethers","Hydrocarbon derivatives","Ketones","Morpholines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxazinanes","Primary alcohols","Secondary alkylarylamines","Secondary amines","Vinylogous amides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom).","substituents":["Benzomorpholine","Benzoxazine","Alkyl aryl ether","Secondary aliphatic/aromatic amine","Benzenoid","Oxazinane","Vinylogous amide","Cyclic ketone","Ketone","Enamine","Ether","Oxacycle","Azacycle","Secondary amine","Alcohol","Primary alcohol","Organooxygen compound","Organonitrogen compound","Aromatic alcohol","Hydrocarbon derivative","Organic oxide","Carbonyl group","Organopnictogen compound","Organic oxygen compound","Amine","Organic nitrogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001396","name":"Benzoxazines","chemont_id":"CHEMONTID:0001396","description":"Organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom)."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002108","name":"Benzomorpholines","chemont_id":"CHEMONTID:0002108","description":"Polycyclic aromatic compounds containing a benzene ring fused to a morpholine ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002458","name":"Secondary alkylarylamines","chemont_id":"CHEMONTID:0002458","description":"Secondary alkylarylamines with the general formula HN(R)R' (R = alkyl, R' = aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003890","name":"Vinylogous amides","chemont_id":"CHEMONTID:0003890","description":"Organic compounds containing an amine group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000470","name":"Enamines","chemont_id":"CHEMONTID:0000470","description":"Compounds containing the enamine functional group with the general structure R1N(R2)CR=C(R3)R4."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003073","name":"Aromatic alcohols","chemont_id":"CHEMONTID:0003073","description":"Compounds containing an alcohol group attached to an aromatic carbon."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzoxazine (CHEBI:46969)","secondary amine (CHEBI:32863)","aromatic ether (CHEBI:35618)","benzenoid aromatic compound (CHEBI:33836)","enone (CHEBI:51689)","enamine (CHEBI:47989)","cyclic ketone (CHEBI:3992)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","primary alcohol (CHEBI:15734)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","aromatic alcohol (CHEBI:33854)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","oxazinane (CHEBI:46952)","morpholines (CHEBI:38785)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Phenoxazine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Anthranilic acid alkaloids"]}}